Chemoinformaics analysis of (2R,3R,4S,4AR,6AR,6BS,8AR,12R,12AS,14AR,14BR)-2,3,12-TRIHYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICENE-4,8A-DICARBOXYLIC ACID
Molecular Weight | 518.691 | nRot | 2 |
Heavy Atom Molecular Weight | 472.323 | nRig | 14 |
Exact Molecular Weight | 518.324 | nRing | 5 |
Solubility: LogS | -6.614 | nHRing | 0 |
Solubility: LogP | 6.314 | No. of Aliphatic Rings | 5 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 86.3865 |
nHD | 5 | BPOL | 47.8835 |
QED | 0.417 |
Synth | 4.131 |
Natural Product Likeliness | 3.402 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.795 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.675 |
MDCK | 0.00000784 |
BBB | 0.342 |
PPB | 0.929914 |
VDSS | 2.188 |
FU | 0.031535 |
CYP1A2-inh | 0.159 |
CYP1A2-sub | 0.645 |
CYP2c19-inh | 0.328 |
CYP2c19-sub | 0.95 |
CYP2c9-inh | 0.317 |
CYP2c9-sub | 0.706 |
CYP2d6-inh | 0.088 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.425 |
CYP3a4-sub | 0.388 |
CL | 6.615 |
T12 | 0.051 |
hERG | 0.009 |
Ames | 0.006 |
ROA | 0.061 |
SkinSen | 0.314 |
Carcinogencity | 0.047 |
EI | 0.919 |
Respiratory | 0.816 |
NR-Aromatase | 0.072 |
Antiviral | Yes |
Prediction | 0.636686 |